Related papers: Strain-induced topological phase transition in two…
Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for…
The phase transition from a topological insulator to a trivial band insulator is studied by angle-resoled photoemission spectroscopy on Bi$_{2-x}$In$_{x}$Se$_{3}$ single crystals. We first report the complete evolution of the bulk band…
The capability to switch electrically between superconducting and insulating states of matter represents a novel paradigm in the state-of-the-art engineering of correlated electronic systems. An exciting possibility is to turn on…
Ir$_{1-x}$Pt$_x$Te$_2$ is an interesting system showing competing phenomenon between structural instability and superconductivity. Due to the large atomic numbers of Ir and Te, the spin-orbital coupling is expected to be strong in the…
For controlling the critical electric fields of the topological phase transition in single bilayer Bi(111), we investigated topological phases in a strained system through first-principles calculations. We found a quadratic band touching…
Extensive investigations on topological phase transition (TPT) in three-dimensional compounds have been done. whereas, rare in two-dimensional systems, let alone noncentrosymmetric materials. In this work, based on first-principles…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
Vacancies in materials structure -- lowering its atomic density -- take the system closer to the atomic limit, to which all systems are topologically trivial. Here we show a mechanism of mediated interaction between vacancies inducing a…
Using first-principles full-potential density functional calculations, we predict that mechanically tunable band-gap is realizable in ZnS monolayer in graphene-like honeycomb structure by application of in-plane homogeneous biaxial strain.…
Coulomb interactions among electrons and holes in two-dimensional (2D) semimetals with overlapping valence and conduction bands can give rise to a correlated insulating ground state via exciton formation and condensation. One candidate…
Strain engineering in single-layer semiconducting transition metal dichalcogenides aims to tune their bandgap energy and to modify their optoelectronic properties by the application of external strain. In this paper we study transition…
Recent development of ultrashort laser pulses allows for optical control of structural and electronic properties of complex quantum materials. The layered transition metal dichalcogenide MoTe2, which can crystalize into several different…
We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe and GeTe in the cubic phase using density functional theory (DFT) and the $G_0W_0$ method. Within DFT, we show that the band ordering obtained with a…
Two-dimensional (2D) phase-change materials (PCMs) with moderate transition barriers and distinctly contrasting properties are highly desirable for multifunctional devices, yet such systems remain scarce. Using first-principles…
Low-buckled silicene is a prototypical quantum spin Hall insulator with the topological quantum phase transition controlled by an out-of-plane electric field. We show that this field-induced electronic transition can be further tuned by an…
It is quite intriguing to investigate the transition from a topological insulator (TI) phase to topological crystalline insulator (TCI) phase in a material as the latter has an advantage over the former in controlled device applications.…
We have investigated the bulk and surface electronic structures and band topology of TlBiS$_2$ as a function of strain and electric field using \textit{ab-initio} calculations. In its pristine form, TlBiS$_2$ is a normal insulator, which…
Using first principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS 2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by…
The search for new quantum spin Hall (QSH) phase and effective manipulations of their edge states are very important for both fundamental sciences and practical applications. Here, we use first-principles calculations to study the…
In recent years, materials with topological flat bands have attracted significant attention due to their association with extraordinary transport properties and strongly correlated electrons. Yet, generic principles linking lattice…